NPASS Natural Product

Natural Product: NPC116709

Natural Product ID:	NPC116709
Common Name:	D-Alanine
IUPAC Name:	(2R)-2-azaniumylpropanoate
Synonyms:	D-Alanine
Molecular Formula:	C3H7NO2
Standard InCHIKey:	QNAYBMKLOCPYGJ-UWTATZPHSA-N
Standard InCHI:	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Canonical SMILES:	C[C@H](C(=O)O)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota		TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota		TM-MC*
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota		TM-MC*
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota		TM-MC*
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota		TM-MC*
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota		TM-MC*
NPO14964	Calvatia gigantea	Species	Lycoperdaceae	Eukaryota		TM-MC*
NPO17030	Calvatia lilacina	Species	Lycoperdaceae	Eukaryota		TM-MC*
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota		TM-MC*
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota		TM-MC*
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota		TM-MC*
NPO21845	Calvatia fenzlii	Species	Lycoperdaceae	Eukaryota		TM-MC*
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota		TM-MC*
NPO1596	Taraxacum borealisinense	Species	Asteraceae	Eukaryota		TM-MC*
NPO23327	Taraxacum coreanum	Species	Asteraceae	Eukaryota		TM-MC*
NPO26785	Taraxacum mongolicum	Species	Asteraceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO26622	Taraxacum officinale	Species	Asteraceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[19809936]
NPO13668	Taraxacum platycarpum	Species	Asteraceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[18085514]
NPO523	Tussilago farfara	Species	Asteraceae	Eukaryota		TM-MC*
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[10977898]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[21988831]
NPO4737	Arum ternatum thunb	Species	Araceae	Eukaryota		TCMSP*
NPO16497	Trichosanthes kirilowii maxim	Species	Cucurbitaceae	Eukaryota		TCMSP*
NPO29587	Euryales semen	NA	NA	NA		TCMSP*
NPO17691	Santalum album	Species	Santalaceae	Eukaryota		TCMSP*
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota		TCMSP*
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota		TM-MC*
NPO2997	Aloe africana	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota		TM-MC*

Biological Activity

Activity Type	# Activity
AC50	1
IC50	4
Ki	3
Others	1
Potency	11

Activity Type	# Activity
Individual Protein	8
Organism	3
Others	9

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	17000	nM	2549245
NPT1163	Individual Protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	IC50	=	90900	nM	1310117
NPT2	Others	Unspecified		Ki	=	895	nM	8496700
NPT2	Others	Unspecified		Activity	=	90	%	8496700
NPT2	Others	Unspecified		Ki	=	630.96	nM	19642674
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT1550	Organism	Bacillus anthracis	Bacillus anthracis	IC50	=	20000	nM	20921305
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	31622.78	nM	PubChem BioAssay data set
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency		21192.3	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		16944.1	nM	PubChem BioAssay data set
NPT1006	Individual Protein	Proton-coupled amino acid transporter 1	Homo sapiens	Ki	=	19000000	nM	21955456
NPT2	Others	Unspecified		Potency		33488.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		33488.9	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		23914.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC116709 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2651
0.1-0.2	22585
0.2-0.3	4497
0.3-0.4	743
0.4-0.5	200
0.5-0.6	91
0.6-0.7	61
0.7-0.8	37
0.8-0.85	17
0.85-0.9	4
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC21290
1.0	High Similarity	NPC272614
0.9143	High Similarity	NPC63621
0.8919	High Similarity	NPC53449
0.8919	High Similarity	NPC168375
0.8919	High Similarity	NPC121517
0.8919	High Similarity	NPC326992
0.8462	Intermediate Similarity	NPC291186
0.8462	Intermediate Similarity	NPC167986
0.8421	Intermediate Similarity	NPC237525
0.8421	Intermediate Similarity	NPC326212
0.825	Intermediate Similarity	NPC126925
0.825	Intermediate Similarity	NPC325097
0.825	Intermediate Similarity	NPC132307
0.825	Intermediate Similarity	NPC198301
0.8205	Intermediate Similarity	NPC226265
0.8205	Intermediate Similarity	NPC317691
0.8205	Intermediate Similarity	NPC254482
0.8205	Intermediate Similarity	NPC110533
0.8205	Intermediate Similarity	NPC326808
0.8205	Intermediate Similarity	NPC219143
0.8049	Intermediate Similarity	NPC118459
0.8049	Intermediate Similarity	NPC327698
0.8	Intermediate Similarity	NPC114517
0.7949	Intermediate Similarity	NPC66043
0.7879	Intermediate Similarity	NPC126681
0.7857	Intermediate Similarity	NPC297220
0.7838	Intermediate Similarity	NPC9294
0.7674	Intermediate Similarity	NPC204364
0.7619	Intermediate Similarity	NPC329263
0.7619	Intermediate Similarity	NPC208793
0.7619	Intermediate Similarity	NPC285322
0.7442	Intermediate Similarity	NPC228932
0.7442	Intermediate Similarity	NPC136476
0.7442	Intermediate Similarity	NPC185755
0.7442	Intermediate Similarity	NPC213876
0.7442	Intermediate Similarity	NPC49952
0.7442	Intermediate Similarity	NPC309658
0.7333	Intermediate Similarity	NPC162620
0.7333	Intermediate Similarity	NPC226027
0.7333	Intermediate Similarity	NPC193989
0.7333	Intermediate Similarity	NPC84636
0.7333	Intermediate Similarity	NPC174246
0.7333	Intermediate Similarity	NPC170739
0.7333	Intermediate Similarity	NPC245027
0.7333	Intermediate Similarity	NPC43204
0.7333	Intermediate Similarity	NPC93888
0.7333	Intermediate Similarity	NPC270805
0.7333	Intermediate Similarity	NPC62045
0.7333	Intermediate Similarity	NPC152451
0.7273	Intermediate Similarity	NPC136159
0.7273	Intermediate Similarity	NPC316168
0.7273	Intermediate Similarity	NPC181588
0.7273	Intermediate Similarity	NPC118187
0.7174	Intermediate Similarity	NPC315977
0.7111	Intermediate Similarity	NPC318523
0.7111	Intermediate Similarity	NPC93081
0.7111	Intermediate Similarity	NPC140872
0.7111	Intermediate Similarity	NPC153370
0.7105	Intermediate Similarity	NPC134570
0.7	Intermediate Similarity	NPC18188
0.6957	Remote Similarity	NPC324825
0.6957	Remote Similarity	NPC286989
0.6957	Remote Similarity	NPC112890
0.6957	Remote Similarity	NPC316231
0.6957	Remote Similarity	NPC328378
0.6875	Remote Similarity	NPC317815
0.6818	Remote Similarity	NPC191136
0.6809	Remote Similarity	NPC114990
0.6809	Remote Similarity	NPC125736
0.6809	Remote Similarity	NPC137958
0.6809	Remote Similarity	NPC273330
0.6757	Remote Similarity	NPC84444
0.6757	Remote Similarity	NPC145217
0.6735	Remote Similarity	NPC316889
0.6735	Remote Similarity	NPC321118
0.6667	Remote Similarity	NPC155156
0.6667	Remote Similarity	NPC200550
0.6667	Remote Similarity	NPC198196
0.66	Remote Similarity	NPC2801
0.66	Remote Similarity	NPC102815
0.6531	Remote Similarity	NPC329495
0.6531	Remote Similarity	NPC190184
0.6531	Remote Similarity	NPC197087
0.6471	Remote Similarity	NPC38463
0.6458	Remote Similarity	NPC319175
0.64	Remote Similarity	NPC145235
0.64	Remote Similarity	NPC183845
0.64	Remote Similarity	NPC60672
0.64	Remote Similarity	NPC279661
0.64	Remote Similarity	NPC322091
0.6364	Remote Similarity	NPC276294
0.6364	Remote Similarity	NPC107645
0.6346	Remote Similarity	NPC278209
0.6341	Remote Similarity	NPC69179
0.6341	Remote Similarity	NPC216443
0.6304	Remote Similarity	NPC248970
0.6304	Remote Similarity	NPC306238
0.6275	Remote Similarity	NPC327831
0.6275	Remote Similarity	NPC10915
0.6226	Remote Similarity	NPC189301
0.6226	Remote Similarity	NPC176164
0.6226	Remote Similarity	NPC190385
0.6222	Remote Similarity	NPC323974
0.6154	Remote Similarity	NPC260324
0.6154	Remote Similarity	NPC325985
0.6111	Remote Similarity	NPC317143
0.6111	Remote Similarity	NPC321468
0.6111	Remote Similarity	NPC316826
0.6111	Remote Similarity	NPC327748
0.6111	Remote Similarity	NPC254541
0.6061	Remote Similarity	NPC181153
0.6047	Remote Similarity	NPC327250
0.6042	Remote Similarity	NPC227850
0.6042	Remote Similarity	NPC327542
0.6038	Remote Similarity	NPC82239
0.6038	Remote Similarity	NPC317147
0.6038	Remote Similarity	NPC283786
0.6038	Remote Similarity	NPC318260
0.6	Remote Similarity	NPC321419
0.6	Remote Similarity	NPC329564
0.6	Remote Similarity	NPC327170
0.5962	Remote Similarity	NPC322573
0.5926	Remote Similarity	NPC43169
0.5926	Remote Similarity	NPC93861
0.5926	Remote Similarity	NPC327895
0.5926	Remote Similarity	NPC302003
0.5926	Remote Similarity	NPC245346
0.5926	Remote Similarity	NPC112224
0.5926	Remote Similarity	NPC11433
0.5833	Remote Similarity	NPC101249
0.5818	Remote Similarity	NPC64250
0.5818	Remote Similarity	NPC276928
0.5818	Remote Similarity	NPC321536
0.5818	Remote Similarity	NPC268927
0.5818	Remote Similarity	NPC320598
0.5714	Remote Similarity	NPC177191
0.5714	Remote Similarity	NPC68974
0.5714	Remote Similarity	NPC143722
0.5686	Remote Similarity	NPC322946
0.5641	Remote Similarity	NPC141902
0.5614	Remote Similarity	NPC273037
0.5614	Remote Similarity	NPC118429
0.5614	Remote Similarity	NPC322206
0.56	Remote Similarity	NPC17244

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC116709 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	850
0.1-0.2	6276
0.2-0.3	1390
0.3-0.4	367
0.4-0.5	157
0.5-0.6	73
0.6-0.7	17
0.7-0.8	22
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8210	Phase 3
1.0	High Similarity	NPD8211	Approved
0.8462	Intermediate Similarity	NPD8804	Approved
0.8462	Intermediate Similarity	NPD8805	Approved
0.825	Intermediate Similarity	NPD8798	Approved
0.8205	Intermediate Similarity	NPD8215	Approved
0.8205	Intermediate Similarity	NPD8217	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD8216	Approved
0.8205	Intermediate Similarity	NPD8214	Approved
0.7879	Intermediate Similarity	NPD7371	Approved
0.7619	Intermediate Similarity	NPD8610	Approved
0.7442	Intermediate Similarity	NPD8982	Approved
0.7442	Intermediate Similarity	NPD8801	Approved
0.7333	Intermediate Similarity	NPD9016	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD9021	Approved
0.7333	Intermediate Similarity	NPD9017	Approved
0.7333	Intermediate Similarity	NPD8802	Approved
0.7333	Intermediate Similarity	NPD8803	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD9018	Approved
0.7333	Intermediate Similarity	NPD8624	Approved
0.7273	Intermediate Similarity	NPD8810	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD51	Approved
0.7273	Intermediate Similarity	NPD8208	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7368	Approved
0.7273	Intermediate Similarity	NPD8209	Phase 2
0.7273	Intermediate Similarity	NPD7367	Approved
0.7111	Intermediate Similarity	NPD8614	Approved
0.7111	Intermediate Similarity	NPD8809	Approved
0.7111	Intermediate Similarity	NPD8873	Approved
0.7111	Intermediate Similarity	NPD8808	Approved
0.7	Intermediate Similarity	NPD8623	Phase 1
0.6957	Remote Similarity	NPD9044	Approved
0.6905	Remote Similarity	NPD8609	Approved
0.6809	Remote Similarity	NPD8872	Phase 3
0.6809	Remote Similarity	NPD8871	Approved
0.6809	Remote Similarity	NPD9025	Approved
0.6667	Remote Similarity	NPD9020	Approved
0.6531	Remote Similarity	NPD8785	Approved
0.6531	Remote Similarity	NPD8851	Phase 1
0.6531	Remote Similarity	NPD8849	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD8870	Approved
0.6226	Remote Similarity	NPD9023	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD9433	Approved
0.6222	Remote Similarity	NPD9019	Approved
0.6061	Remote Similarity	NPD8201	Phase 2
0.6042	Remote Similarity	NPD9213	Approved
0.6042	Remote Similarity	NPD9214	Phase 3
0.6	Remote Similarity	NPD8800	Approved
0.5926	Remote Similarity	NPD8848	Approved
0.5926	Remote Similarity	NPD8865	Approved
0.5918	Remote Similarity	NPD8947	Approved
0.5918	Remote Similarity	NPD8946	Approved
0.5849	Remote Similarity	NPD8979	Approved
0.5849	Remote Similarity	NPD8980	Approved
0.5849	Remote Similarity	NPD8981	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD8866	Approved
0.5833	Remote Similarity	NPD8867	Approved
0.5833	Remote Similarity	NPD8850	Approved
0.58	Remote Similarity	NPD329	Discontinued
0.5714	Remote Similarity	NPD8577	Discontinued
0.569	Remote Similarity	NPD1151	Approved
0.5686	Remote Similarity	NPD9441	Phase 2
0.566	Remote Similarity	NPD8971	Approved
0.5614	Remote Similarity	NPD9014	Approved
0.56	Remote Similarity	NPD9230	Discontinued

Structure

External Identifiers

PubChem CID	7311725;71080
ChEMBL	CHEMBL66693
ZINC

Physicochemical Properties

Molecular Weight:	89.05
ALogP:	-1.0955
MLogP:	1.46
XLogP:	-2.824
# Rotatable Bonds:	4
Polar Surface Area:	63.32
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs